GENERAL INFO
| Title: | Tetramethrin_RR_CONF197_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464249 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.425613 |
| O1 | C12 | 1.336691 |
| O2 | C12 | 1.209039 |
| O3 | C23 | 1.203573 |
| O4 | C24 | 1.203343 |
| N5 | C14 | 1.419345 |
| N5 | C23 | 1.390833 |
| N5 | C24 | 1.390908 |
| C6 | C7 | 1.488472 |
| C6 | C8 | 1.523563 |
| C6 | C10 | 1.509451 |
| C6 | C9 | 1.508518 |
| C7 | C8 | 1.517038 |
| C7 | H25 | 1.088023 |
| C7 | C11 | 1.486151 |
| C8 | H26 | 1.084317 |
| C8 | C12 | 1.471393 |
| C9 | H27 | 1.091783 |
| C9 | H28 | 1.087877 |
| C9 | H29 | 1.091914 |
| C10 | H31 | 1.090078 |
| C10 | H30 | 1.091976 |
| C10 | H32 | 1.091810 |
| C11 | H33 | 1.086880 |
| C11 | C13 | 1.335391 |
| C13 | C16 | 1.498321 |
| C13 | C15 | 1.497929 |
| C14 | H34 | 1.089493 |
| C14 | H35 | 1.089988 |
| C15 | H38 | 1.093389 |
| C15 | H36 | 1.090102 |
| C15 | H37 | 1.093263 |
| C16 | H40 | 1.088958 |
| C16 | H41 | 1.094017 |
| C16 | H39 | 1.092907 |
| C17 | C19 | 1.483074 |
| C17 | C23 | 1.483757 |
| C17 | C18 | 1.333522 |
| C18 | C20 | 1.483297 |
| C18 | C24 | 1.484335 |
| C19 | H42 | 1.094732 |
| C19 | H43 | 1.092728 |
| C19 | C21 | 1.529802 |
| C20 | H44 | 1.094664 |
| C20 | C22 | 1.530072 |
| C20 | H45 | 1.092699 |
| C21 | C22 | 1.528193 |
| C21 | H47 | 1.093625 |
| C21 | H46 | 1.090735 |
| C22 | H48 | 1.090742 |
| C22 | H49 | 1.093650 |
Solvation input
| CPCM Dielectric | -0.02939576Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1094.88035856 | Eh |
| Nuclear Repulsion | 2054.88327878 | Eh |
| Electronic Energy | -3149.76363734 | Eh |
| One Electron Energy | -5571.82004016 | Eh |
| Two Electron Energy | 2422.05640281 | Eh |
| Potential Energy | -2184.91947316 | Eh |
| Kinetic Energy | 1090.03911459 | Eh |
| Virial Ratio | 2.00444135 | |
| Dispersion correction | -0.022432183 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.18783 | 17.61385 | 1.42603 |
| y | -5.77283 | 5.13931 | -0.63352 |
| z | 12.24658 | -10.63752 | 1.60906 |
| μ [Debye] | 5.69725 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.88035856 | Eh |
| Final Single Point Energy | -1094.90279075 | |
| CPCM Dielectric | -0.02939576 | Eh |
| Nuclear Repulsion | 2054.88327878 | Eh |
| Dispersion correction | -0.022432183 | Eh |
Report data
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